CID 44146490

Benzenesulfonic acid, 5-((4-((4-sulfophenyl)azoxy)phenyl)azoxy)-2-(2-(2-sulfo-4-((4-((4-sulfophenyl)azoxy)phenyl)azoxy)phenyl)ethenyl)-, tetrasodium salt

Structural Information

Molecular Formula
C38H28N8O16S4
SMILES
C1=CC(=CC=C1N=[N+](C2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)[N+](=NC4=CC=C(C=C4)[N+](=NC5=CC=C(C=C5)S(=O)(=O)O)[O-])[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])[N+](=NC6=CC=C(C=C6)S(=O)(=O)O)[O-]
InChI
InChI=1S/C38H28N8O16S4/c47-43(39-29-9-19-35(20-10-29)63(51,52)53)31-15-5-27(6-16-31)41-45(49)33-13-3-25(37(23-33)65(57,58)59)1-2-26-4-14-34(24-38(26)66(60,61)62)46(50)42-28-7-17-32(18-8-28)44(48)40-30-11-21-36(22-12-30)64(54,55)56/h1-24H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b2-1+,43-39?,44-40?,45-41?,46-42?
InChIKey
MSYOJBVAPAICIQ-UTLBPPLBSA-N
Compound name
oxido-[4-[[oxido-[4-[(E)-2-[4-[oxido-[4-[oxido-(4-sulfophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]azaniumylidene]amino]phenyl]-(4-sulfophenyl)iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

980.0506 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.05788 230.3
[M+Na]+ 1003.0398 242.8
[M-H]- 979.04332 242.5
[M+NH4]+ 998.08442 241.9
[M+K]+ 1019.0138 235.3
[M+H-H2O]+ 963.04786 224.0
[M+HCOO]- 1025.0488 243.3
[M+CH3COO]- 1039.0645 272.3
[M+Na-2H]- 1001.0253 283.3
[M]+ 980.05005 304.9
[M]- 980.05115 304.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.